5-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-1'-methylspiro[1H-indole-3,4'-piperidine]-2-one

C25H24Cl2FN5O2 — CID 50940273

IUPAC5-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-1'-methylspiro[1H-indole-3,4'-piperidine]-2-one
SMILESC[C@@H](Oc1nc(-c2ccc3c(c2)C2(CCN(C)CC2)C(=O)N3)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C25H24Cl2FN5O2/c1-13(20-16(26)4-5-17(28)21(20)27)35-23-22(29)30-12-19(31-23)14-3-6-18-15(11-14)25(24(34)32-18)7-9-33(2)10-8-25/h3-6,11-13H,7-10H2,1-2H3,(H2,29,30)(H,32,34)/t13-/m1/s1
InChIKeyVSCMVODYCSPQLT-CYBMUJFWSA-N
MW516.40 g/mol
LogP5.23
Rot. Bonds4

About 5-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-1'-methylspiro[1H-indole-3,4'-piperidine]-2-one

5-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-1'-methylspiro[1H-indole-3,4'-piperidine]-2-one (PubChem CID 50940273) has the molecular formula C25H24Cl2FN5O2 and a molecular weight of 516.40 g/mol. Its IUPAC name is 5-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-1'-methylspiro[1H-indole-3,4'-piperidine]-2-one.

Molecular Properties

Compound Name5-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-1'-methylspiro[1H-indole-3,4'-piperidine]-2-one
PubChem CID50940273
Molecular FormulaC25H24Cl2FN5O2
Molecular Weight516.40 g/mol
Exact Mass515.13
IUPAC Name5-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-1'-methylspiro[1H-indole-3,4'-piperidine]-2-one
SMILESC[C@@H](Oc1nc(-c2ccc3c(c2)C2(CCN(C)CC2)C(=O)N3)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C25H24Cl2FN5O2/c1-13(20-16(26)4-5-17(28)21(20)27)35-23-22(29)30-12-19(31-23)14-3-6-18-15(11-14)25(24(34)32-18)7-9-33(2)10-8-25/h3-6,11-13H,7-10H2,1-2H3,(H2,29,30)(H,32,34)/t13-/m1/s1
InChIKeyVSCMVODYCSPQLT-CYBMUJFWSA-N
XLogP5.23
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.40
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1'-methylspiro[1H-indole-3,4'-piperidine]-2-one
CID 50939519
6-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-1'-methylspiro[1H-indole-3,4'-piperidine]-2-one
CID 50938638
5-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1'-methylspiro[1H-indole-3,4'-piperidine]-2-one
CID 50938748
6-[6-amino-5-[(2,6-dichloro-3-fluorophenyl)methoxy]-3-pyridinyl]-1'-methylspiro[1H-indole-3,4'-piperidine]-2-one
CID 72164410
4-[5-amino-6-[1-(2,6-dichlorophenyl)ethoxy]pyrazin-2-yl]-N-(piperidin-3-ylmethyl)benzamide;hydrochloride
CID 45483172
5-[6-amino-5-[(2,6-dichloro-3-fluorophenyl)methoxy]-3-pyridinyl]-1'-methylspiro[1H-indole-3,4'-piperidine]-2-one
CID 72164291
1-[4-[[5-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methoxy]pyrazin-2-yl]-1H-indol-3-yl]methyl]piperazin-1-yl]ethanone
CID 21111020
1-[4-[5-Amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-3-(1-methylpiperidin-4-yl)urea
CID 21111022
1-[4-[5-Amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-3-(2-morpholin-4-ylethyl)urea
CID 21111024
1-[4-[5-Amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-3-(2-pyrrolidin-1-ylethyl)urea
CID 21111025
[2-[5-Amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 21111048
[6-[5-Amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 21111054

Frequently Asked Questions

What is the IUPAC name of 5-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-1'-methylspiro[1H-indole-3,4'-piperidine]-2-one?
The IUPAC name of 5-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-1'-methylspiro[1H-indole-3,4'-piperidine]-2-one (CID 50940273) is 5-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-1'-methylspiro[1H-indole-3,4'-piperidine]-2-one.
What is the SMILES notation for 5-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-1'-methylspiro[1H-indole-3,4'-piperidine]-2-one?
The canonical SMILES for 5-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-1'-methylspiro[1H-indole-3,4'-piperidine]-2-one is C[C@@H](Oc1nc(-c2ccc3c(c2)C2(CCN(C)CC2)C(=O)N3)cnc1N)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 5-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-1'-methylspiro[1H-indole-3,4'-piperidine]-2-one?
The InChIKey is VSCMVODYCSPQLT-CYBMUJFWSA-N. The full InChI is InChI=1S/C25H24Cl2FN5O2/c1-13(20-16(26)4-5-17(28)21(20)27)35-23-22(29)30-12-19(31-23)14-3-6-18-15(11-14)25(24(34)32-18)7-9-33(2)10-8-25/h3-6,11-13H,7-10H2,1-2H3,(H2,29,30)(H,32,34)/t13-/m1/s1.
What are the key properties of 5-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-1'-methylspiro[1H-indole-3,4'-piperidine]-2-one?
5-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-1'-methylspiro[1H-indole-3,4'-piperidine]-2-one has a molecular weight of 516.40 g/mol, XLogP of 5.23, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-1'-methylspiro[1H-indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 50940273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).